N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine

C20H19N7S — CID 165117224

IUPACN-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)c3ncsc23)nn1)C1C2CNCC21
InChIInChI=1S/C20H19N7S/c1-27(19-14-8-21-9-15(14)19)17-5-4-16(25-26-17)13-3-2-12(11-6-23-24-7-11)18-20(13)28-10-22-18/h2-7,10,14-15,19,21H,8-9H2,1H3,(H,23,24)
InChIKeyBDGYGPOENNIYBO-UHFFFAOYSA-N
MW389.49 g/mol
LogP2.80
Rot. Bonds4

About N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine

N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 165117224) has the molecular formula C20H19N7S and a molecular weight of 389.49 g/mol. Its IUPAC name is N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound NameN-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID165117224
Molecular FormulaC20H19N7S
Molecular Weight389.49 g/mol
Exact Mass389.14
IUPAC NameN-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)c3ncsc23)nn1)C1C2CNCC21
InChIInChI=1S/C20H19N7S/c1-27(19-14-8-21-9-15(14)19)17-5-4-16(25-26-17)13-3-2-12(11-6-23-24-7-11)18-20(13)28-10-22-18/h2-7,10,14-15,19,21H,8-9H2,1H3,(H,23,24)
InChIKeyBDGYGPOENNIYBO-UHFFFAOYSA-N
XLogP2.80
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine (CID 165117224) is N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine is CN(c1ccc(-c2ccc(-c3cn[nH]c3)c3ncsc23)nn1)C1C2CNCC21.
What is the InChIKey of N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is BDGYGPOENNIYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7S/c1-27(19-14-8-21-9-15(14)19)17-5-4-16(25-26-17)13-3-2-12(11-6-23-24-7-11)18-20(13)28-10-22-18/h2-7,10,14-15,19,21H,8-9H2,1H3,(H,23,24).
What are the key properties of N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 389.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 165117224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).